GENERAL INFO

Title: 000013165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.454118975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5971 1.5297 2.2531 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1519 -47.3657 -49.8245 -3.5526 4.2160 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -420.454123148 Eh
Zero-point correction 0.124188 Eh
Thermal correction to Energy 0.133503 Eh
Thermal correction to Enthalpy 0.134447 Eh
Thermal correction to Gibbs Free Energy 0.088813 Eh
Sum of electronic and zero-point Energies -420.329935 Eh
Sum of electronic and thermal Energies -420.320621 Eh
Sum of electronic and thermal Enthalpies -420.319676 Eh
Sum of electronic and thermal Free Energies -420.365310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5591 -1.6936 2.1605 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5862 -47.4540 -49.6946 -3.3184 -4.2981 0.1278

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